Quantum Point Defects in 2D Materials (QPOD) Database

<p>The database contains structural, thermodynamic, electronic, magneto-optical properties of 500 distinct intrinsic point defects in 2D Materials. The properties are calculated by density functional theory (DFT) as implemented in the <a href="https://wiki.fysik.dtu.dk/gpaw/" target="_blank">GPAW</a> electronic structure code. The workflow was constructed using the Atomic Simulation Recipes (<a href="https://asr.readthedocs.io/en/latest/" target="_blank">ASR</a>) and executed with the <a href="https://myqueue.readthedocs.io/" target="_blank">MyQueue</a> task manager. For each defect, different charge states are available resulting in more than 2000 rows for this database.</p> <p>A detailed description of how to access the data and how to work with it in practice is described on the webpages of the <a href="https://cmr.fysik.dtu.dk/qpod/qpod.html" target="_blank">QPOD database</a>.</p>